2-aminoethyl heptadecane-2-sulfonate

C19H41NO3S — CID 57319638

IUPAC2-aminoethyl heptadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCCC(C)S(=O)(=O)OCCN
InChIInChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)24(21,22)23-18-17-20/h19H,3-18,20H2,1-2H3
InChIKeySWMVBQKUKUNQLC-UHFFFAOYSA-N
MW363.61 g/mol
LogP5.16
Rot. Bonds18

About 2-aminoethyl heptadecane-2-sulfonate

2-aminoethyl heptadecane-2-sulfonate (PubChem CID 57319638) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is 2-aminoethyl heptadecane-2-sulfonate.

Molecular Properties

Compound Name2-aminoethyl heptadecane-2-sulfonate
PubChem CID57319638
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name2-aminoethyl heptadecane-2-sulfonate
SMILESCCCCCCCCCCCCCCCC(C)S(=O)(=O)OCCN
InChIInChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)24(21,22)23-18-17-20/h19H,3-18,20H2,1-2H3
InChIKeySWMVBQKUKUNQLC-UHFFFAOYSA-N
XLogP5.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl heptadecane-2-sulfonate?
The IUPAC name of 2-aminoethyl heptadecane-2-sulfonate (CID 57319638) is 2-aminoethyl heptadecane-2-sulfonate.
What is the SMILES notation for 2-aminoethyl heptadecane-2-sulfonate?
The canonical SMILES for 2-aminoethyl heptadecane-2-sulfonate is CCCCCCCCCCCCCCCC(C)S(=O)(=O)OCCN.
What is the InChIKey of 2-aminoethyl heptadecane-2-sulfonate?
The InChIKey is SWMVBQKUKUNQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)24(21,22)23-18-17-20/h19H,3-18,20H2,1-2H3.
What are the key properties of 2-aminoethyl heptadecane-2-sulfonate?
2-aminoethyl heptadecane-2-sulfonate has a molecular weight of 363.61 g/mol, XLogP of 5.16, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl heptadecane-2-sulfonate is sourced from PubChem (CID 57319638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).